(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide

C22H22N4O3S — CID 1116436

IUPAC(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-4-6-18(7-5-15)8-13-22(27)25-19-9-11-20(12-10-19)30(28,29)26-21-14-16(2)23-17(3)24-21/h4-14H,1-3H3,(H,25,27)(H,23,24,26)/b13-8+
InChIKeyOWWJXKVHFQIMHE-MDWZMJQESA-N
MW422.51 g/mol
LogP3.85
Rot. Bonds6

About (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 1116436) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID1116436
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-4-6-18(7-5-15)8-13-22(27)25-19-9-11-20(12-10-19)30(28,29)26-21-14-16(2)23-17(3)24-21/h4-14H,1-3H3,(H,25,27)(H,23,24,26)/b13-8+
InChIKeyOWWJXKVHFQIMHE-MDWZMJQESA-N
XLogP3.85
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N4-Acetylsulfamethazine
CID 66855
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
N-[4-(4,6-Dimethyl-pyrimidin-2-ylsulfamoyl)-phenyl]-isobutyramide
CID 728482
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1218957
N-(2,6-dimethylpyrimidin-4-yl)-4-{[(1E)-3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]amino}benzenesulfonamide
CID 1224219
N-(4-{[(2,6-dimethyl-4-pyrimidinyl)amino]sulfonyl}phenyl)-2,3,4,5,6-pentafluorobenzamide
CID 1744440
2-methyl-N-[4-({4-[(E)-2-phenylethenyl]pyrimidin-2-yl}sulfamoyl)phenyl]propanamide
CID 5929378
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-3-methylbenzamide
CID 998055
N-(4-(((2,6-Dimethyl-4-pyrimidinyl)amino)sulfonyl)phenyl)acetamide
CID 76625
N-(4,6-dimethylpyrimidin-2-yl)-4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzenesulfonamide
CID 1116832
N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-1-phenylcyclopentanecarboxamide
CID 1007679
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1011006

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide (CID 1116436) is (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1.
What is the InChIKey of (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is OWWJXKVHFQIMHE-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-4-6-18(7-5-15)8-13-22(27)25-19-9-11-20(12-10-19)30(28,29)26-21-14-16(2)23-17(3)24-21/h4-14H,1-3H3,(H,25,27)(H,23,24,26)/b13-8+.
What are the key properties of (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 1116436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).